REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3knm_1_F DATA FIRST_RESID 3 DATA SEQUENCE EVAVYQIPVL SPSGRRELAA DLPAEINPHL LWEVVRWQLA KRRRGTASTK DATA SEQUENCE TRGEVAYSGR KIWPQKHTGR ARHGDIGAPI FVGGGVVFGP KPRDYSYTLP DATA SEQUENCE KKVRKKGLAM AVADRAREGK LLLVEAFAGV NGKTKEFLAW AKEAGLDGSE DATA SEQUENCE SVLLVTGNEL VRRAARNLPW VVTLAPEGLN VYDIVRTERL VMDLDAWEVF DATA SEQUENCE QNRIGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.645 176.600 0.075 0.000 1.382 3 E CA 0.000 56.448 56.400 0.080 0.000 0.976 3 E CB 0.000 29.748 29.700 0.080 0.000 0.812 4 V N 0.768 120.709 119.914 0.045 0.000 2.326 4 V HA 0.736 4.856 4.120 0.000 0.000 0.249 4 V C 0.644 176.743 176.094 0.009 0.000 1.114 4 V CA -0.069 62.244 62.300 0.021 0.000 1.028 4 V CB 0.034 31.860 31.823 0.005 0.000 1.170 4 V HN 0.346 nan 8.190 nan 0.000 0.494 5 A N 4.775 127.592 122.820 -0.005 0.000 2.407 5 A HA 0.621 4.941 4.320 0.000 0.000 0.248 5 A C 0.233 177.769 177.584 -0.080 0.000 1.082 5 A CA -0.398 51.608 52.037 -0.052 0.000 0.785 5 A CB 0.692 19.616 19.000 -0.127 0.000 1.020 5 A HN 0.989 nan 8.150 nan 0.000 0.489 6 V N 3.597 123.473 119.914 -0.064 0.000 2.470 6 V HA 0.063 4.183 4.120 0.000 0.000 0.276 6 V C 0.343 176.423 176.094 -0.023 0.000 1.040 6 V CA -0.111 62.170 62.300 -0.032 0.000 1.008 6 V CB -0.318 31.491 31.823 -0.023 0.000 0.990 6 V HN 0.783 nan 8.190 nan 0.000 0.477 7 Y N 4.212 124.431 120.300 -0.136 0.000 2.223 7 Y HA 0.414 4.964 4.550 0.000 0.000 0.352 7 Y C 0.371 176.207 175.900 -0.107 0.000 1.293 7 Y CA -0.095 57.924 58.100 -0.134 0.000 1.601 7 Y CB 0.668 39.068 38.460 -0.099 0.000 1.407 7 Y HN 0.672 nan 8.280 nan 0.000 0.639 8 Q N 2.181 121.668 119.800 -0.522 0.000 2.443 8 Q HA 0.263 4.603 4.340 0.000 0.000 0.241 8 Q C -1.086 174.632 176.000 -0.471 0.000 0.880 8 Q CA -0.310 55.263 55.803 -0.384 0.000 0.974 8 Q CB 0.086 28.684 28.738 -0.233 0.000 1.482 8 Q HN 0.704 nan 8.270 nan 0.000 0.448 9 I N 6.572 126.954 120.570 -0.314 0.000 2.726 9 I HA -0.256 3.914 4.170 0.000 0.000 0.127 9 I C -1.296 174.679 176.117 -0.237 0.000 0.882 9 I CA 0.541 61.711 61.300 -0.216 0.000 2.786 9 I CB 0.057 37.995 38.000 -0.103 0.000 0.548 9 I HN 0.629 nan 8.210 nan 0.000 0.352 10 P HA 0.054 nan 4.420 nan 0.000 0.231 10 P C 0.474 177.732 177.300 -0.070 0.000 1.168 10 P CA 0.846 63.837 63.100 -0.182 0.000 0.779 10 P CB 0.733 32.348 31.700 -0.141 0.000 0.844 11 V N -1.764 118.120 119.914 -0.050 0.000 3.087 11 V HA 0.117 4.237 4.120 0.000 0.000 0.312 11 V C 1.910 177.996 176.094 -0.013 0.000 1.482 11 V CA -0.772 61.520 62.300 -0.014 0.000 1.015 11 V CB 0.295 32.125 31.823 0.011 0.000 1.055 11 V HN -0.240 nan 8.190 nan 0.000 0.478 12 L N 0.370 121.593 121.223 0.000 0.000 2.064 12 L HA -0.163 4.177 4.340 0.000 0.000 0.216 12 L C 1.236 178.105 176.870 -0.002 0.000 1.077 12 L CA 1.525 56.365 54.840 0.001 0.000 0.766 12 L CB -0.350 41.713 42.059 0.006 0.000 0.890 12 L HN 0.703 nan 8.230 nan 0.000 0.435 13 S N 0.407 116.113 115.700 0.010 0.000 2.737 13 S HA -0.017 4.453 4.470 0.000 0.000 0.315 13 S C -1.697 172.906 174.600 0.006 0.000 1.236 13 S CA -0.870 57.347 58.200 0.028 0.000 1.093 13 S CB 0.386 63.630 63.200 0.073 0.000 0.832 13 S HN 0.054 nan 8.310 nan 0.000 0.507 14 P HA -0.003 nan 4.420 nan 0.000 0.219 14 P C 0.266 177.564 177.300 -0.003 0.000 1.231 14 P CA 0.166 63.255 63.100 -0.019 0.000 0.673 14 P CB 0.096 31.788 31.700 -0.014 0.000 0.768 15 S N -1.533 114.189 115.700 0.036 0.000 2.541 15 S HA 0.685 5.155 4.470 0.000 0.000 0.283 15 S C 0.331 175.068 174.600 0.228 0.000 1.196 15 S CA -0.159 58.106 58.200 0.108 0.000 1.062 15 S CB 1.227 64.448 63.200 0.036 0.000 1.009 15 S HN 0.433 nan 8.310 nan 0.000 0.502 16 G N 1.335 110.393 108.800 0.430 0.000 3.244 16 G HA2 0.714 4.674 3.960 0.000 0.000 0.197 16 G HA3 0.714 4.674 3.960 0.000 0.000 0.197 16 G C -0.822 174.059 174.900 -0.032 0.000 1.531 16 G CA -0.959 44.181 45.100 0.067 0.000 0.747 16 G HN 0.765 nan 8.290 nan 0.000 0.763 17 R N -0.929 119.431 120.500 -0.233 0.000 4.167 17 R HA 0.371 4.711 4.340 0.000 0.000 0.253 17 R C -1.604 174.588 176.300 -0.181 0.000 1.057 17 R CA -0.686 55.338 56.100 -0.127 0.000 1.305 17 R CB 1.879 32.128 30.300 -0.085 0.000 1.245 17 R HN 0.531 nan 8.270 nan 0.000 0.550 18 R N 2.013 122.438 120.500 -0.125 0.000 2.919 18 R HA 0.586 4.926 4.340 0.000 0.000 0.260 18 R C -1.114 175.160 176.300 -0.043 0.000 1.067 18 R CA -0.348 55.687 56.100 -0.109 0.000 1.003 18 R CB 1.181 31.372 30.300 -0.182 0.000 1.192 18 R HN 0.693 nan 8.270 nan 0.000 0.488 19 E N 1.331 121.577 120.200 0.076 0.000 2.421 19 E HA 0.378 4.728 4.350 0.000 0.000 0.276 19 E C -1.786 174.942 176.600 0.214 0.000 1.154 19 E CA -0.689 55.803 56.400 0.152 0.000 0.883 19 E CB 0.574 30.322 29.700 0.079 0.000 1.429 19 E HN 0.354 nan 8.360 nan 0.000 0.436 20 L N -0.982 120.351 121.223 0.183 0.000 3.048 20 L HA 0.730 5.070 4.340 0.000 0.000 0.290 20 L C -0.174 176.747 176.870 0.086 0.000 0.967 20 L CA 0.298 55.215 54.840 0.127 0.000 1.033 20 L CB 0.819 42.953 42.059 0.126 0.000 1.616 20 L HN 0.932 nan 8.230 nan 0.000 0.357 21 A N 0.427 123.275 122.820 0.047 0.000 3.155 21 A HA 0.398 4.718 4.320 0.000 0.000 0.161 21 A C 1.600 179.209 177.584 0.041 0.000 1.282 21 A CA 1.327 53.383 52.037 0.032 0.000 1.112 21 A CB -1.441 17.563 19.000 0.008 0.000 1.427 21 A HN 1.371 nan 8.150 nan 0.000 0.696 22 A N -0.213 122.622 122.820 0.025 0.000 2.178 22 A HA -0.113 4.207 4.320 0.000 0.000 0.218 22 A C 1.405 179.019 177.584 0.051 0.000 1.157 22 A CA 1.797 53.854 52.037 0.035 0.000 0.689 22 A CB -0.950 18.062 19.000 0.020 0.000 0.787 22 A HN 0.757 nan 8.150 nan 0.000 0.465 23 D N -0.810 119.611 120.400 0.035 0.000 2.371 23 D HA -0.021 4.619 4.640 0.000 0.000 0.221 23 D C 0.650 177.059 176.300 0.181 0.000 0.986 23 D CA 0.366 54.396 54.000 0.049 0.000 0.899 23 D CB -0.097 40.642 40.800 -0.101 0.000 0.902 23 D HN 0.254 nan 8.370 nan 0.000 0.530 24 L N -0.426 120.889 121.223 0.153 0.000 2.341 24 L HA 0.314 4.654 4.340 0.000 0.000 0.267 24 L C -1.978 174.966 176.870 0.124 0.000 1.022 24 L CA -2.343 52.598 54.840 0.169 0.000 0.844 24 L CB 0.332 42.480 42.059 0.148 0.000 1.436 24 L HN -0.360 nan 8.230 nan 0.000 0.483 25 P HA -0.152 nan 4.420 nan 0.000 0.142 25 P C 0.896 178.238 177.300 0.071 0.000 1.110 25 P CA 0.757 63.907 63.100 0.084 0.000 0.901 25 P CB -0.312 31.430 31.700 0.071 0.000 1.666 26 A N 1.170 124.034 122.820 0.074 0.000 1.954 26 A HA -0.225 4.095 4.320 0.000 0.000 0.222 26 A C 0.797 178.412 177.584 0.053 0.000 1.199 26 A CA 2.069 54.140 52.037 0.058 0.000 0.657 26 A CB -0.695 18.339 19.000 0.057 0.000 0.823 26 A HN 0.520 nan 8.150 nan 0.000 0.463 27 E N -2.349 117.887 120.200 0.059 0.000 6.570 27 E HA 0.134 4.484 4.350 0.000 0.000 0.284 27 E C -0.836 175.802 176.600 0.063 0.000 0.956 27 E CA 0.034 56.467 56.400 0.056 0.000 1.375 27 E CB -1.747 27.981 29.700 0.047 0.000 0.943 27 E HN 0.636 nan 8.360 nan 0.000 0.491 28 I N 0.846 121.456 120.570 0.067 0.000 2.496 28 I HA 0.398 4.568 4.170 0.000 0.000 0.285 28 I C 0.173 176.338 176.117 0.080 0.000 1.080 28 I CA -0.361 60.984 61.300 0.076 0.000 1.404 28 I CB 0.618 38.664 38.000 0.077 0.000 1.403 28 I HN 0.558 nan 8.210 nan 0.000 0.539 29 N N 7.250 126.005 118.700 0.093 0.000 2.469 29 N HA 0.388 5.128 4.740 0.000 0.000 0.253 29 N C -2.171 173.422 175.510 0.137 0.000 0.970 29 N CA -1.987 51.129 53.050 0.110 0.000 0.940 29 N CB 1.982 40.538 38.487 0.114 0.000 1.128 29 N HN 0.278 nan 8.380 nan 0.000 0.503 30 P HA -0.115 nan 4.420 nan 0.000 0.213 30 P C 0.980 178.420 177.300 0.234 0.000 1.170 30 P CA 1.293 64.490 63.100 0.162 0.000 0.898 30 P CB 0.117 31.890 31.700 0.122 0.000 0.787 31 H N -0.257 118.915 119.070 0.170 0.000 2.371 31 H HA -0.212 4.344 4.556 0.000 0.000 0.292 31 H C 1.943 177.485 175.328 0.356 0.000 1.066 31 H CA 2.290 58.501 56.048 0.271 0.000 1.153 31 H CB -1.211 28.661 29.762 0.184 0.000 1.375 31 H HN -0.109 nan 8.280 nan 0.000 0.558 32 L N -0.778 120.591 121.223 0.243 0.000 2.011 32 L HA -0.284 4.056 4.340 0.000 0.000 0.225 32 L C 2.481 179.397 176.870 0.077 0.000 1.084 32 L CA 2.082 57.002 54.840 0.132 0.000 0.791 32 L CB -0.716 41.433 42.059 0.149 0.000 0.898 32 L HN 0.454 nan 8.230 nan 0.000 0.440 33 L N -0.471 120.828 121.223 0.127 0.000 1.997 33 L HA -0.289 4.051 4.340 0.000 0.000 0.216 33 L C 2.204 179.153 176.870 0.132 0.000 1.074 33 L CA 2.673 57.589 54.840 0.126 0.000 0.763 33 L CB -1.234 40.912 42.059 0.146 0.000 0.890 33 L HN 0.709 nan 8.230 nan 0.000 0.434 34 W N 0.904 122.201 121.300 -0.005 0.000 2.315 34 W HA -0.249 4.411 4.660 0.000 0.000 0.323 34 W C 2.400 178.912 176.519 -0.011 0.000 1.233 34 W CA 2.316 59.655 57.345 -0.010 0.000 1.267 34 W CB -0.587 28.842 29.460 -0.052 0.000 1.160 34 W HN 0.295 nan 8.180 nan 0.000 0.474 35 E N -0.188 119.679 120.200 -0.554 0.000 2.164 35 E HA -0.326 4.024 4.350 0.000 0.000 0.206 35 E C 1.993 178.389 176.600 -0.340 0.000 1.032 35 E CA 2.598 58.543 56.400 -0.759 0.000 0.832 35 E CB -0.719 28.773 29.700 -0.348 0.000 0.742 35 E HN 0.326 nan 8.360 nan 0.000 0.460 36 V N 0.694 120.539 119.914 -0.116 0.000 2.295 36 V HA -0.209 3.911 4.120 0.000 0.000 0.246 36 V C 2.330 178.509 176.094 0.142 0.000 1.049 36 V CA 1.400 63.765 62.300 0.107 0.000 1.024 36 V CB -0.539 31.351 31.823 0.112 0.000 0.648 36 V HN 0.135 nan 8.190 nan 0.000 0.447 37 V N 0.051 119.965 119.914 -0.000 0.000 2.407 37 V HA -0.230 3.890 4.120 0.000 0.000 0.248 37 V C 2.755 178.752 176.094 -0.160 0.000 1.055 37 V CA 2.298 64.594 62.300 -0.008 0.000 1.049 37 V CB -0.554 31.331 31.823 0.104 0.000 0.662 37 V HN 0.502 nan 8.190 nan 0.000 0.455 38 R N -1.210 119.108 120.500 -0.304 0.000 2.070 38 R HA -0.252 4.088 4.340 0.000 0.000 0.233 38 R C 2.190 178.398 176.300 -0.153 0.000 1.137 38 R CA 2.531 58.447 56.100 -0.306 0.000 0.945 38 R CB -0.658 29.250 30.300 -0.653 0.000 0.845 38 R HN 0.703 nan 8.270 nan 0.000 0.430 39 W N 2.047 123.202 121.300 -0.241 0.000 2.363 39 W HA -0.156 4.504 4.660 0.000 0.000 0.296 39 W C 1.950 178.250 176.519 -0.365 0.000 1.212 39 W CA 1.364 58.487 57.345 -0.369 0.000 1.260 39 W CB -0.136 29.189 29.460 -0.224 0.000 1.131 39 W HN 0.182 nan 8.180 nan 0.000 0.530 40 Q N 0.242 119.725 119.800 -0.528 0.000 2.020 40 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 40 Q C 2.270 177.839 176.000 -0.717 0.000 0.982 40 Q CA 2.092 57.395 55.803 -0.833 0.000 0.838 40 Q CB -0.689 27.832 28.738 -0.362 0.000 0.899 40 Q HN 0.402 nan 8.270 nan 0.000 0.423 41 L N -0.242 120.655 121.223 -0.543 0.000 2.395 41 L HA 0.007 4.347 4.340 0.000 0.000 0.218 41 L C 2.242 178.891 176.870 -0.368 0.000 1.130 41 L CA 0.333 54.887 54.840 -0.477 0.000 0.826 41 L CB -0.339 41.456 42.059 -0.440 0.000 0.941 41 L HN 0.147 nan 8.230 nan 0.000 0.451 42 A N 1.425 124.019 122.820 -0.377 0.000 1.970 42 A HA -0.140 4.180 4.320 0.000 0.000 0.216 42 A C 2.274 179.684 177.584 -0.289 0.000 1.170 42 A CA 1.174 53.061 52.037 -0.250 0.000 0.645 42 A CB -0.138 18.762 19.000 -0.166 0.000 0.816 42 A HN 0.479 nan 8.150 nan 0.000 0.447 43 K N 0.322 120.420 120.400 -0.503 0.000 2.305 43 K HA -0.040 4.280 4.320 0.000 0.000 0.199 43 K C 1.663 178.075 176.600 -0.312 0.000 1.047 43 K CA 0.895 56.932 56.287 -0.417 0.000 0.976 43 K CB -0.189 31.947 32.500 -0.606 0.000 0.765 43 K HN 0.495 nan 8.250 nan 0.000 0.474 44 R N 1.257 121.548 120.500 -0.348 0.000 2.313 44 R HA 0.117 4.457 4.340 0.000 0.000 0.199 44 R C 0.504 176.680 176.300 -0.208 0.000 0.958 44 R CA -0.275 55.665 56.100 -0.266 0.000 1.047 44 R CB -0.079 30.045 30.300 -0.293 0.000 0.955 44 R HN 0.023 nan 8.270 nan 0.000 0.481 45 R N 1.311 121.688 120.500 -0.205 0.000 2.539 45 R HA 0.178 4.518 4.340 0.000 0.000 0.275 45 R C -0.768 175.437 176.300 -0.157 0.000 1.077 45 R CA -0.431 55.542 56.100 -0.211 0.000 1.097 45 R CB 0.755 30.887 30.300 -0.280 0.000 1.018 45 R HN 0.052 nan 8.270 nan 0.000 0.483 46 R N 1.432 121.828 120.500 -0.173 0.000 2.288 46 R HA 0.255 4.595 4.340 0.000 0.000 0.326 46 R C -0.411 175.836 176.300 -0.088 0.000 0.959 46 R CA -0.149 55.890 56.100 -0.101 0.000 0.834 46 R CB 1.725 31.973 30.300 -0.086 0.000 1.157 46 R HN 0.822 nan 8.270 nan 0.000 0.470 47 G N 1.951 110.763 108.800 0.020 0.000 3.008 47 G HA2 -0.003 3.957 3.960 0.000 0.000 0.272 47 G HA3 -0.003 3.957 3.960 0.000 0.000 0.272 47 G C 0.799 175.735 174.900 0.059 0.000 0.764 47 G CA -0.015 45.153 45.100 0.113 0.000 2.029 47 G HN 0.750 nan 8.290 nan 0.000 0.587 48 T N -1.746 112.817 114.554 0.014 0.000 2.990 48 T HA 0.435 4.785 4.350 0.000 0.000 0.249 48 T C 1.411 176.121 174.700 0.017 0.000 1.039 48 T CA 0.489 62.595 62.100 0.010 0.000 1.036 48 T CB 0.347 69.209 68.868 -0.011 0.000 0.994 48 T HN 0.540 nan 8.240 nan 0.000 0.489 49 A N 1.679 124.510 122.820 0.018 0.000 2.545 49 A HA 0.526 4.846 4.320 0.000 0.000 0.253 49 A C 0.412 178.022 177.584 0.043 0.000 1.074 49 A CA -0.017 52.036 52.037 0.026 0.000 0.760 49 A CB -0.364 18.653 19.000 0.028 0.000 1.005 49 A HN 0.511 nan 8.150 nan 0.000 0.506 50 S N 1.572 117.292 115.700 0.034 0.000 2.540 50 S HA 0.792 5.262 4.470 0.000 0.000 0.275 50 S C -0.283 174.337 174.600 0.034 0.000 1.123 50 S CA 0.091 58.313 58.200 0.038 0.000 0.907 50 S CB 1.441 64.659 63.200 0.030 0.000 1.081 50 S HN 1.479 nan 8.310 nan 0.000 0.476 51 T N 1.202 115.780 114.554 0.040 0.000 2.916 51 T HA 0.673 5.023 4.350 0.000 0.000 0.292 51 T C -0.952 173.770 174.700 0.036 0.000 1.064 51 T CA -0.945 61.177 62.100 0.038 0.000 1.011 51 T CB 1.266 70.161 68.868 0.044 0.000 1.152 51 T HN 0.487 nan 8.240 nan 0.000 0.510 52 K N 1.349 121.768 120.400 0.032 0.000 2.227 52 K HA 0.503 4.823 4.320 0.000 0.000 0.280 52 K C 0.324 176.945 176.600 0.035 0.000 1.041 52 K CA -0.284 56.021 56.287 0.030 0.000 0.905 52 K CB 1.249 33.765 32.500 0.027 0.000 1.068 52 K HN 0.774 nan 8.250 nan 0.000 0.470 53 T N 1.327 115.901 114.554 0.034 0.000 2.868 53 T HA 0.070 4.420 4.350 0.000 0.000 0.292 53 T C 1.359 176.078 174.700 0.033 0.000 1.028 53 T CA -0.331 61.789 62.100 0.032 0.000 1.059 53 T CB 0.666 69.556 68.868 0.037 0.000 0.991 53 T HN 0.739 nan 8.240 nan 0.000 0.531 54 R N 1.467 121.982 120.500 0.024 0.000 2.276 54 R HA -0.085 4.255 4.340 0.000 0.000 0.243 54 R C 1.694 178.019 176.300 0.041 0.000 1.161 54 R CA 1.974 58.094 56.100 0.033 0.000 1.007 54 R CB -0.711 29.597 30.300 0.012 0.000 0.867 54 R HN 0.729 nan 8.270 nan 0.000 0.472 55 G N -0.841 107.978 108.800 0.031 0.000 2.939 55 G HA2 -0.016 3.944 3.960 0.000 0.000 0.216 55 G HA3 -0.016 3.944 3.960 0.000 0.000 0.216 55 G C 0.707 175.618 174.900 0.019 0.000 1.125 55 G CA -0.241 44.875 45.100 0.026 0.000 0.766 55 G HN 0.366 nan 8.290 nan 0.000 0.541 56 E N -0.227 119.985 120.200 0.019 0.000 2.474 56 E HA 0.178 4.528 4.350 0.000 0.000 0.194 56 E C 0.595 177.191 176.600 -0.007 0.000 1.041 56 E CA -0.343 56.060 56.400 0.006 0.000 0.874 56 E CB 1.003 30.708 29.700 0.010 0.000 0.914 56 E HN 0.155 nan 8.360 nan 0.000 0.498 57 V N 1.044 120.967 119.914 0.015 0.000 2.740 57 V HA 0.066 4.186 4.120 0.000 0.000 0.303 57 V C 1.046 177.093 176.094 -0.078 0.000 1.054 57 V CA 0.490 62.795 62.300 0.007 0.000 1.106 57 V CB 1.277 33.183 31.823 0.138 0.000 0.957 57 V HN 0.272 nan 8.190 nan 0.000 0.486 58 A N 5.623 128.285 122.820 -0.264 0.000 2.235 58 A HA 0.123 4.443 4.320 0.000 0.000 0.208 58 A C 0.560 177.918 177.584 -0.377 0.000 1.172 58 A CA 0.285 52.130 52.037 -0.320 0.000 0.786 58 A CB -0.535 18.271 19.000 -0.324 0.000 0.804 58 A HN 0.823 nan 8.150 nan 0.000 0.479 59 Y N -0.124 120.145 120.300 -0.053 0.000 2.220 59 Y HA 0.346 4.896 4.550 -0.000 0.000 0.347 59 Y C 1.312 177.174 175.900 -0.064 0.000 1.311 59 Y CA 0.177 58.235 58.100 -0.071 0.000 1.593 59 Y CB 0.181 38.576 38.460 -0.108 0.000 1.419 59 Y HN 0.079 nan 8.280 nan 0.000 0.614 60 S N -0.468 115.290 115.700 0.098 0.000 2.578 60 S HA 0.376 4.846 4.470 0.000 0.000 0.283 60 S C 1.107 175.713 174.600 0.010 0.000 1.195 60 S CA -0.342 57.875 58.200 0.029 0.000 1.050 60 S CB 0.860 64.067 63.200 0.011 0.000 1.012 60 S HN 0.887 nan 8.310 nan 0.000 0.511 61 G N 2.627 111.428 108.800 0.001 0.000 2.807 61 G HA2 -0.033 3.927 3.960 0.000 0.000 0.207 61 G HA3 -0.033 3.927 3.960 0.000 0.000 0.207 61 G C 0.622 175.510 174.900 -0.021 0.000 1.151 61 G CA -0.128 44.967 45.100 -0.008 0.000 0.800 61 G HN 0.792 nan 8.290 nan 0.000 0.523 62 R N 0.799 121.283 120.500 -0.026 0.000 2.537 62 R HA 0.167 4.507 4.340 0.000 0.000 0.280 62 R C 0.337 176.604 176.300 -0.056 0.000 1.058 62 R CA -0.440 55.642 56.100 -0.030 0.000 1.057 62 R CB 0.342 30.629 30.300 -0.022 0.000 0.973 62 R HN 0.056 nan 8.270 nan 0.000 0.438 63 K N 5.235 125.612 120.400 -0.038 0.000 2.378 63 K HA -0.021 4.299 4.320 0.000 0.000 0.288 63 K C 1.228 177.787 176.600 -0.068 0.000 1.057 63 K CA -0.098 56.157 56.287 -0.054 0.000 0.971 63 K CB 0.515 33.007 32.500 -0.014 0.000 0.975 63 K HN 0.745 nan 8.250 nan 0.000 0.475 64 I N 4.814 125.273 120.570 -0.185 0.000 2.194 64 I HA -0.215 3.955 4.170 0.000 0.000 0.246 64 I C 0.097 176.202 176.117 -0.021 0.000 1.093 64 I CA 1.308 62.457 61.300 -0.251 0.000 1.355 64 I CB 0.209 37.844 38.000 -0.608 0.000 1.046 64 I HN 0.645 nan 8.210 nan 0.000 0.413 65 W N -0.662 120.668 121.300 0.050 0.000 3.686 65 W HA 0.381 5.041 4.660 0.000 0.000 0.353 65 W C -1.917 174.623 176.519 0.035 0.000 1.210 65 W CA -1.057 56.317 57.345 0.048 0.000 0.925 65 W CB -1.618 27.887 29.460 0.074 0.000 1.801 65 W HN -0.350 nan 8.180 nan 0.000 0.624 66 P HA 0.025 nan 4.420 nan 0.000 0.268 66 P C -0.402 176.973 177.300 0.125 0.000 1.248 66 P CA 0.497 63.694 63.100 0.163 0.000 0.851 66 P CB 0.766 32.533 31.700 0.112 0.000 1.238 67 Q N 0.139 120.061 119.800 0.203 0.000 2.455 67 Q HA -0.270 4.070 4.340 0.000 0.000 0.343 67 Q C 0.043 176.057 176.000 0.023 0.000 1.458 67 Q CA 0.970 56.852 55.803 0.131 0.000 0.923 67 Q CB -0.961 27.817 28.738 0.067 0.000 1.149 67 Q HN 0.097 nan 8.270 nan 0.000 0.357 68 K N -0.235 120.167 120.400 0.004 0.000 2.602 68 K HA 0.121 4.441 4.320 0.000 0.000 0.197 68 K C -0.375 176.165 176.600 -0.101 0.000 2.527 68 K CA 1.067 57.259 56.287 -0.159 0.000 1.397 68 K CB 0.067 32.331 32.500 -0.393 0.000 2.793 68 K HN 0.499 nan 8.250 nan 0.000 0.447 69 H N 0.371 119.462 119.070 0.035 0.000 2.528 69 H HA 0.247 4.803 4.556 0.000 0.000 0.256 69 H C -0.117 175.205 175.328 -0.010 0.000 1.204 69 H CA 0.466 56.521 56.048 0.011 0.000 0.955 69 H CB 0.938 30.705 29.762 0.008 0.000 1.817 69 H HN 0.325 nan 8.280 nan 0.000 0.579 70 T N -3.802 110.801 114.554 0.081 0.000 3.015 70 T HA 0.187 4.537 4.350 0.000 0.000 0.250 70 T C 1.939 176.604 174.700 -0.058 0.000 1.057 70 T CA 0.444 62.525 62.100 -0.032 0.000 1.066 70 T CB 0.525 69.316 68.868 -0.129 0.000 0.959 70 T HN 0.438 nan 8.240 nan 0.000 0.488 71 G N 2.335 111.135 108.800 0.000 0.000 2.143 71 G HA2 -0.222 3.738 3.960 0.000 0.000 0.249 71 G HA3 -0.222 3.738 3.960 0.000 0.000 0.249 71 G C 0.066 174.953 174.900 -0.022 0.000 0.981 71 G CA -0.017 45.078 45.100 -0.007 0.000 0.665 71 G HN 0.718 nan 8.290 nan 0.000 0.528 72 R N -0.243 120.241 120.500 -0.026 0.000 2.892 72 R HA 0.789 5.129 4.340 0.000 0.000 0.265 72 R C 0.434 176.878 176.300 0.241 0.000 1.025 72 R CA -0.394 55.718 56.100 0.020 0.000 0.982 72 R CB 1.122 31.222 30.300 -0.334 0.000 1.185 72 R HN 0.749 nan 8.270 nan 0.000 0.484 73 A N 1.894 124.925 122.820 0.351 0.000 2.561 73 A HA 0.027 4.347 4.320 0.000 0.000 0.234 73 A C 0.453 178.114 177.584 0.128 0.000 1.055 73 A CA -0.046 52.104 52.037 0.189 0.000 0.756 73 A CB 0.003 19.043 19.000 0.066 0.000 0.986 73 A HN 0.748 nan 8.150 nan 0.000 0.505 74 R N 2.390 122.834 120.500 -0.093 0.000 2.522 74 R HA 0.353 4.693 4.340 0.000 0.000 0.284 74 R C -0.734 175.322 176.300 -0.406 0.000 1.032 74 R CA 0.213 56.250 56.100 -0.104 0.000 1.049 74 R CB 0.282 30.529 30.300 -0.089 0.000 0.956 74 R HN 0.760 nan 8.270 nan 0.000 0.422 75 H N 0.628 119.648 119.070 -0.084 0.000 2.985 75 H HA 0.462 5.018 4.556 0.000 0.000 0.360 75 H C -0.134 175.100 175.328 -0.157 0.000 1.221 75 H CA -0.319 55.614 56.048 -0.193 0.000 1.121 75 H CB 2.235 31.711 29.762 -0.477 0.000 1.854 75 H HN 0.828 nan 8.280 nan 0.000 0.551 76 G N -0.312 108.541 108.800 0.089 0.000 3.247 76 G HA2 0.152 4.112 3.960 0.000 0.000 0.163 76 G HA3 0.152 4.112 3.960 0.000 0.000 0.163 76 G C -0.570 174.278 174.900 -0.087 0.000 1.206 76 G CA -0.519 44.579 45.100 -0.003 0.000 0.918 76 G HN 0.652 nan 8.290 nan 0.000 0.625 77 D N 0.837 121.189 120.400 -0.079 0.000 2.341 77 D HA 0.023 4.663 4.640 0.000 0.000 0.245 77 D C 1.748 177.881 176.300 -0.278 0.000 1.106 77 D CA -0.595 53.314 54.000 -0.152 0.000 0.905 77 D CB 1.393 42.150 40.800 -0.071 0.000 1.202 77 D HN 0.380 nan 8.370 nan 0.000 0.426 78 I N -0.967 119.282 120.570 -0.536 0.000 3.164 78 I HA 0.009 4.179 4.170 0.000 0.000 0.278 78 I C 1.417 177.190 176.117 -0.573 0.000 1.320 78 I CA 0.448 61.147 61.300 -1.003 0.000 1.422 78 I CB -1.606 35.649 38.000 -1.242 0.000 1.066 78 I HN 0.450 nan 8.210 nan 0.000 0.503 79 G N 1.228 109.898 108.800 -0.217 0.000 2.484 79 G HA2 0.099 4.060 3.960 0.000 0.000 0.218 79 G HA3 0.099 4.060 3.960 0.000 0.000 0.218 79 G C 0.957 175.876 174.900 0.032 0.000 1.130 79 G CA 0.422 45.515 45.100 -0.012 0.000 0.784 79 G HN 0.654 nan 8.290 nan 0.000 0.543 80 A N 1.802 124.666 122.820 0.075 0.000 2.548 80 A HA 0.376 4.696 4.320 0.000 0.000 0.247 80 A C -0.414 177.242 177.584 0.119 0.000 1.067 80 A CA -0.541 51.566 52.037 0.116 0.000 0.757 80 A CB 0.313 19.414 19.000 0.168 0.000 0.996 80 A HN 0.217 nan 8.150 nan 0.000 0.504 81 P HA -0.142 nan 4.420 nan 0.000 0.247 81 P C 0.465 177.749 177.300 -0.027 0.000 1.215 81 P CA 1.049 64.149 63.100 0.001 0.000 0.752 81 P CB -0.470 31.202 31.700 -0.045 0.000 0.927 82 I N -7.780 112.757 120.570 -0.054 0.000 3.877 82 I HA 0.335 4.505 4.170 0.000 0.000 0.332 82 I C 0.629 176.568 176.117 -0.296 0.000 1.525 82 I CA -0.411 60.785 61.300 -0.174 0.000 1.146 82 I CB -0.504 37.350 38.000 -0.243 0.000 1.137 82 I HN -0.297 nan 8.210 nan 0.000 0.424 83 F N 0.439 120.327 119.950 -0.104 0.000 2.688 83 F HA 0.300 4.827 4.527 0.000 0.000 0.310 83 F C 1.451 177.173 175.800 -0.130 0.000 1.098 83 F CA -0.080 57.829 58.000 -0.152 0.000 1.228 83 F CB 0.870 39.726 39.000 -0.240 0.000 1.042 83 F HN -0.059 nan 8.300 nan 0.000 0.557 84 V N -0.344 119.613 119.914 0.072 0.000 0.481 84 V HA -0.434 3.686 4.120 0.000 0.000 0.092 84 V C 2.066 178.187 176.094 0.046 0.000 2.400 84 V CA 1.856 64.185 62.300 0.048 0.000 3.646 84 V CB -1.785 30.067 31.823 0.048 0.000 0.927 84 V HN 0.422 nan 8.190 nan 0.000 0.973 85 G N 0.672 109.477 108.800 0.009 0.000 2.712 85 G HA2 0.370 4.330 3.960 0.000 0.000 0.212 85 G HA3 0.370 4.330 3.960 0.000 0.000 0.212 85 G C 0.773 175.679 174.900 0.009 0.000 1.142 85 G CA 0.871 45.958 45.100 -0.022 0.000 0.789 85 G HN 1.278 nan 8.290 nan 0.000 0.535 86 G N -0.137 108.668 108.800 0.008 0.000 2.825 86 G HA2 0.414 4.374 3.960 0.000 0.000 0.241 86 G HA3 0.414 4.374 3.960 0.000 0.000 0.241 86 G C 0.540 175.495 174.900 0.092 0.000 1.239 86 G CA 0.197 45.329 45.100 0.052 0.000 0.859 86 G HN 0.451 nan 8.290 nan 0.000 0.598 87 G N -1.849 107.000 108.800 0.082 0.000 2.437 87 G HA2 0.475 4.435 3.960 0.000 0.000 0.319 87 G HA3 0.475 4.435 3.960 0.000 0.000 0.319 87 G C -0.275 174.642 174.900 0.028 0.000 1.158 87 G CA -0.450 44.690 45.100 0.067 0.000 0.899 87 G HN 0.716 nan 8.290 nan 0.000 0.502 88 V N 0.719 120.646 119.914 0.022 0.000 2.924 88 V HA 0.211 4.331 4.120 0.000 0.000 0.305 88 V C 1.086 177.158 176.094 -0.037 0.000 1.073 88 V CA -0.219 62.082 62.300 0.001 0.000 1.098 88 V CB 1.414 33.249 31.823 0.020 0.000 1.000 88 V HN 0.531 nan 8.190 nan 0.000 0.484 89 V N 4.553 124.413 119.914 -0.091 0.000 5.856 89 V HA 0.137 4.257 4.120 0.000 0.000 0.254 89 V C 0.512 176.511 176.094 -0.159 0.000 1.440 89 V CA -0.077 62.077 62.300 -0.244 0.000 0.700 89 V CB -0.327 31.271 31.823 -0.375 0.000 1.340 89 V HN 0.711 nan 8.190 nan 0.000 0.353 90 F N 2.169 122.131 119.950 0.019 0.000 2.591 90 F HA 0.361 4.888 4.527 0.000 0.000 0.378 90 F C 1.078 176.892 175.800 0.024 0.000 1.181 90 F CA -0.334 57.678 58.000 0.019 0.000 1.340 90 F CB -1.697 37.313 39.000 0.016 0.000 1.749 90 F HN 0.339 nan 8.300 nan 0.000 0.662 91 G N 1.506 110.400 108.800 0.156 0.000 2.504 91 G HA2 0.451 4.411 3.960 0.000 0.000 0.288 91 G HA3 0.451 4.411 3.960 0.000 0.000 0.288 91 G C -2.422 172.544 174.900 0.109 0.000 1.182 91 G CA -1.418 43.748 45.100 0.110 0.000 0.894 91 G HN 0.112 nan 8.290 nan 0.000 0.521 92 P HA 0.171 nan 4.420 nan 0.000 0.265 92 P C -0.841 176.506 177.300 0.078 0.000 1.193 92 P CA 0.160 63.314 63.100 0.090 0.000 0.765 92 P CB 1.003 32.756 31.700 0.087 0.000 0.823 93 K N 3.351 123.798 120.400 0.078 0.000 2.371 93 K HA 0.420 4.740 4.320 0.000 0.000 0.251 93 K C -2.397 174.246 176.600 0.072 0.000 0.934 93 K CA -2.336 53.989 56.287 0.064 0.000 0.798 93 K CB 1.766 34.299 32.500 0.055 0.000 1.204 93 K HN 0.357 nan 8.250 nan 0.000 0.427 94 P HA -0.003 nan 4.420 nan 0.000 0.262 94 P C -0.612 176.734 177.300 0.075 0.000 1.182 94 P CA 0.325 63.470 63.100 0.075 0.000 0.761 94 P CB 0.418 32.147 31.700 0.049 0.000 0.795 95 R N 0.494 121.067 120.500 0.122 0.000 2.734 95 R HA 0.468 4.808 4.340 0.000 0.000 0.271 95 R C -1.304 175.064 176.300 0.113 0.000 1.021 95 R CA -1.018 55.117 56.100 0.058 0.000 0.893 95 R CB 0.828 31.099 30.300 -0.047 0.000 1.244 95 R HN 0.185 nan 8.270 nan 0.000 0.464 96 D N 1.415 121.832 120.400 0.027 0.000 2.347 96 D HA 0.129 4.769 4.640 0.000 0.000 0.235 96 D C -0.271 176.046 176.300 0.028 0.000 1.149 96 D CA -0.218 53.827 54.000 0.075 0.000 0.850 96 D CB 0.560 41.381 40.800 0.036 0.000 1.061 96 D HN 0.611 nan 8.370 nan 0.000 0.487 97 Y N 1.685 121.982 120.300 -0.006 0.000 2.529 97 Y HA -0.050 4.500 4.550 0.000 0.000 0.290 97 Y C 1.867 177.772 175.900 0.008 0.000 1.177 97 Y CA -0.291 57.816 58.100 0.012 0.000 1.305 97 Y CB 0.249 38.699 38.460 -0.017 0.000 1.047 97 Y HN 0.305 nan 8.280 nan 0.000 0.522 98 S N 0.457 116.200 115.700 0.073 0.000 2.626 98 S HA 0.411 4.881 4.470 0.000 0.000 0.257 98 S C -0.683 173.988 174.600 0.118 0.000 1.288 98 S CA -0.251 57.912 58.200 -0.062 0.000 0.980 98 S CB 0.559 63.723 63.200 -0.060 0.000 0.975 98 S HN 0.373 nan 8.310 nan 0.000 0.577 99 Y N -3.846 116.545 120.300 0.150 0.000 2.765 99 Y HA 0.465 5.015 4.550 0.000 0.000 0.350 99 Y C -1.166 174.874 175.900 0.233 0.000 1.196 99 Y CA -1.219 56.969 58.100 0.148 0.000 1.119 99 Y CB 0.387 38.915 38.460 0.113 0.000 1.368 99 Y HN 0.579 nan 8.280 nan 0.000 0.463 100 T N 3.471 118.247 114.554 0.370 0.000 2.891 100 T HA 0.369 4.719 4.350 0.000 0.000 0.315 100 T C -0.464 174.269 174.700 0.054 0.000 1.054 100 T CA -0.396 61.815 62.100 0.186 0.000 0.958 100 T CB 0.294 69.213 68.868 0.085 0.000 1.008 100 T HN 0.670 nan 8.240 nan 0.000 0.521 101 L N 5.318 126.391 121.223 -0.251 0.000 2.455 101 L HA 0.338 4.678 4.340 0.000 0.000 0.272 101 L C -2.348 174.296 176.870 -0.376 0.000 1.174 101 L CA -1.962 52.646 54.840 -0.385 0.000 0.869 101 L CB -0.095 41.409 42.059 -0.925 0.000 1.130 101 L HN 0.273 nan 8.230 nan 0.000 0.474 102 P HA -0.044 nan 4.420 nan 0.000 0.257 102 P C 0.002 177.184 177.300 -0.197 0.000 1.162 102 P CA 0.455 63.463 63.100 -0.154 0.000 0.762 102 P CB 0.324 31.967 31.700 -0.096 0.000 0.753 103 K N 3.217 123.519 120.400 -0.163 0.000 2.074 103 K HA -0.218 4.102 4.320 0.000 0.000 0.209 103 K C 1.571 178.102 176.600 -0.115 0.000 1.048 103 K CA 1.663 57.858 56.287 -0.152 0.000 0.926 103 K CB -0.146 32.295 32.500 -0.098 0.000 0.713 103 K HN 0.423 nan 8.250 nan 0.000 0.444 104 K N 0.548 120.899 120.400 -0.082 0.000 2.211 104 K HA -0.107 4.213 4.320 0.000 0.000 0.204 104 K C 1.795 178.362 176.600 -0.054 0.000 1.047 104 K CA 1.087 57.341 56.287 -0.056 0.000 0.935 104 K CB 0.036 32.512 32.500 -0.039 0.000 0.728 104 K HN 0.000 nan 8.250 nan 0.000 0.452 105 V N 1.167 121.032 119.914 -0.081 0.000 3.129 105 V HA -0.076 4.044 4.120 0.000 0.000 0.259 105 V C 1.837 177.877 176.094 -0.091 0.000 1.116 105 V CA 1.041 63.299 62.300 -0.070 0.000 1.127 105 V CB -0.415 31.359 31.823 -0.081 0.000 0.742 105 V HN 0.248 nan 8.190 nan 0.000 0.474 106 R N 0.075 120.489 120.500 -0.143 0.000 2.210 106 R HA 0.055 4.395 4.340 0.000 0.000 0.203 106 R C 1.968 178.251 176.300 -0.028 0.000 1.010 106 R CA 0.428 56.447 56.100 -0.135 0.000 1.008 106 R CB -0.084 30.065 30.300 -0.252 0.000 0.923 106 R HN 0.335 nan 8.270 nan 0.000 0.469 107 K N 1.012 121.396 120.400 -0.026 0.000 2.067 107 K HA 0.065 4.385 4.320 0.000 0.000 0.203 107 K C 1.964 178.584 176.600 0.034 0.000 1.048 107 K CA 0.830 57.122 56.287 0.008 0.000 0.954 107 K CB -0.067 32.423 32.500 -0.017 0.000 0.737 107 K HN -0.146 nan 8.250 nan 0.000 0.444 108 K N 0.187 120.599 120.400 0.019 0.000 2.001 108 K HA -0.100 4.220 4.320 0.000 0.000 0.214 108 K C 2.105 178.744 176.600 0.066 0.000 1.050 108 K CA 1.893 58.203 56.287 0.039 0.000 0.934 108 K CB -0.842 31.677 32.500 0.031 0.000 0.718 108 K HN 0.315 nan 8.250 nan 0.000 0.443 109 G N 2.709 111.543 108.800 0.058 0.000 2.553 109 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 109 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 109 G C 1.515 176.475 174.900 0.101 0.000 1.195 109 G CA 0.733 45.880 45.100 0.078 0.000 0.779 109 G HN 0.167 nan 8.290 nan 0.000 0.577 110 L N 1.452 122.741 121.223 0.111 0.000 1.952 110 L HA -0.235 4.105 4.340 0.000 0.000 0.231 110 L C 3.287 180.281 176.870 0.207 0.000 1.088 110 L CA 2.872 57.803 54.840 0.152 0.000 0.802 110 L CB -1.509 40.669 42.059 0.198 0.000 0.903 110 L HN 0.369 nan 8.230 nan 0.000 0.439 111 A N -0.797 122.188 122.820 0.275 0.000 1.870 111 A HA -0.384 3.936 4.320 0.000 0.000 0.219 111 A C 2.311 180.021 177.584 0.211 0.000 1.224 111 A CA 2.994 55.221 52.037 0.316 0.000 0.650 111 A CB -0.808 18.292 19.000 0.166 0.000 0.836 111 A HN 0.579 nan 8.150 nan 0.000 0.454 112 M N -0.611 119.074 119.600 0.142 0.000 2.204 112 M HA -0.305 4.175 4.480 0.000 0.000 0.255 112 M C 2.284 178.649 176.300 0.109 0.000 1.073 112 M CA 2.449 57.818 55.300 0.115 0.000 1.084 112 M CB -0.575 32.084 32.600 0.099 0.000 1.289 112 M HN 0.528 nan 8.290 nan 0.000 0.419 113 A N -0.928 121.951 122.820 0.097 0.000 1.837 113 A HA -0.190 4.130 4.320 0.000 0.000 0.216 113 A C 2.088 179.708 177.584 0.060 0.000 1.210 113 A CA 2.419 54.498 52.037 0.070 0.000 0.632 113 A CB -1.466 17.564 19.000 0.050 0.000 0.843 113 A HN 0.377 nan 8.150 nan 0.000 0.448 114 V N 0.075 120.006 119.914 0.027 0.000 2.236 114 V HA -0.408 3.712 4.120 0.000 0.000 0.255 114 V C 3.034 179.195 176.094 0.113 0.000 1.068 114 V CA 2.796 65.100 62.300 0.007 0.000 1.044 114 V CB -1.669 30.107 31.823 -0.077 0.000 0.653 114 V HN 0.738 nan 8.190 nan 0.000 0.448 115 A N 0.094 123.012 122.820 0.163 0.000 1.869 115 A HA -0.390 3.930 4.320 0.000 0.000 0.218 115 A C 2.068 179.718 177.584 0.111 0.000 1.203 115 A CA 2.666 54.797 52.037 0.156 0.000 0.638 115 A CB -1.060 18.029 19.000 0.147 0.000 0.831 115 A HN 0.668 nan 8.150 nan 0.000 0.450 116 D N -1.191 119.266 120.400 0.094 0.000 2.133 116 D HA -0.230 4.410 4.640 0.000 0.000 0.192 116 D C 2.074 178.415 176.300 0.067 0.000 1.001 116 D CA 1.893 55.938 54.000 0.076 0.000 0.844 116 D CB -0.112 40.731 40.800 0.071 0.000 0.944 116 D HN 0.299 nan 8.370 nan 0.000 0.447 117 R N -0.015 120.524 120.500 0.065 0.000 2.115 117 R HA 0.207 4.547 4.340 0.000 0.000 0.226 117 R C 1.154 177.491 176.300 0.062 0.000 1.100 117 R CA 1.271 57.404 56.100 0.056 0.000 0.980 117 R CB -0.454 29.873 30.300 0.046 0.000 0.875 117 R HN 0.141 nan 8.270 nan 0.000 0.445 118 A N -0.070 122.798 122.820 0.080 0.000 2.929 118 A HA 0.227 4.548 4.320 0.000 0.000 0.279 118 A C 1.244 178.873 177.584 0.075 0.000 1.418 118 A CA -0.176 51.911 52.037 0.083 0.000 1.035 118 A CB -0.395 18.679 19.000 0.124 0.000 1.047 118 A HN 0.333 nan 8.150 nan 0.000 0.609 119 R N -1.198 119.339 120.500 0.062 0.000 2.637 119 R HA 0.122 4.462 4.340 0.000 0.000 0.262 119 R C 0.769 177.095 176.300 0.043 0.000 0.959 119 R CA 0.531 56.664 56.100 0.054 0.000 1.061 119 R CB 0.299 30.634 30.300 0.058 0.000 1.610 119 R HN 0.469 nan 8.270 nan 0.000 0.548 120 E N -0.486 119.739 120.200 0.043 0.000 2.250 120 E HA 0.160 4.510 4.350 0.000 0.000 0.192 120 E C 0.858 177.477 176.600 0.031 0.000 0.986 120 E CA 0.763 57.184 56.400 0.035 0.000 0.849 120 E CB 0.729 30.451 29.700 0.036 0.000 0.797 120 E HN 0.518 nan 8.360 nan 0.000 0.482 121 G N 1.468 110.289 108.800 0.035 0.000 2.339 121 G HA2 -0.261 3.699 3.960 0.000 0.000 0.209 121 G HA3 -0.261 3.699 3.960 0.000 0.000 0.209 121 G C 1.076 175.994 174.900 0.029 0.000 1.015 121 G CA 0.202 45.319 45.100 0.028 0.000 0.635 121 G HN 0.009 nan 8.290 nan 0.000 0.499 122 K N 0.269 120.689 120.400 0.034 0.000 2.374 122 K HA -0.046 4.274 4.320 0.000 0.000 0.202 122 K C 1.356 177.983 176.600 0.045 0.000 1.044 122 K CA 0.898 57.209 56.287 0.041 0.000 0.933 122 K CB -0.471 32.056 32.500 0.045 0.000 0.745 122 K HN 0.615 nan 8.250 nan 0.000 0.474 123 L N 1.077 122.325 121.223 0.042 0.000 2.439 123 L HA 0.254 4.594 4.340 0.000 0.000 0.269 123 L C -0.494 176.387 176.870 0.018 0.000 1.179 123 L CA -0.179 54.685 54.840 0.041 0.000 0.828 123 L CB 0.367 42.459 42.059 0.054 0.000 1.106 123 L HN 0.013 nan 8.230 nan 0.000 0.467 124 L N 5.461 126.692 121.223 0.013 0.000 2.614 124 L HA 0.455 4.795 4.340 0.000 0.000 0.264 124 L C -1.650 175.204 176.870 -0.028 0.000 0.940 124 L CA -0.401 54.434 54.840 -0.010 0.000 0.903 124 L CB 1.569 43.643 42.059 0.027 0.000 1.306 124 L HN 0.415 nan 8.230 nan 0.000 0.410 125 L N 4.854 126.009 121.223 -0.112 0.000 2.416 125 L HA 0.856 5.196 4.340 0.000 0.000 0.262 125 L C 0.390 177.181 176.870 -0.132 0.000 1.093 125 L CA -0.449 54.300 54.840 -0.151 0.000 0.801 125 L CB 1.618 43.506 42.059 -0.285 0.000 1.191 125 L HN 0.634 nan 8.230 nan 0.000 0.459 126 V N -1.067 118.742 119.914 -0.174 0.000 3.096 126 V HA 0.769 4.889 4.120 0.000 0.000 0.310 126 V C -0.301 175.584 176.094 -0.348 0.000 1.438 126 V CA -0.450 61.691 62.300 -0.265 0.000 1.042 126 V CB 2.543 34.160 31.823 -0.342 0.000 1.069 126 V HN 0.726 nan 8.190 nan 0.000 0.470 127 E N 0.008 119.957 120.200 -0.419 0.000 2.186 127 E HA 0.317 4.667 4.350 0.000 0.000 0.244 127 E C 0.941 177.370 176.600 -0.286 0.000 1.089 127 E CA 0.710 56.914 56.400 -0.326 0.000 1.667 127 E CB -0.342 29.214 29.700 -0.239 0.000 3.574 127 E HN 1.416 nan 8.360 nan 0.000 1.014 128 A N 1.823 124.536 122.820 -0.178 0.000 3.004 128 A HA 0.243 4.563 4.320 0.000 0.000 0.252 128 A C -0.546 177.110 177.584 0.121 0.000 1.802 128 A CA -0.229 51.806 52.037 -0.003 0.000 1.424 128 A CB -1.569 17.466 19.000 0.059 0.000 1.005 128 A HN 0.104 nan 8.150 nan 0.000 0.631 129 F N 0.999 120.889 119.950 -0.099 0.000 2.662 129 F HA 0.220 4.747 4.527 0.000 0.000 0.343 129 F C 1.540 177.186 175.800 -0.257 0.000 1.302 129 F CA -0.376 57.335 58.000 -0.482 0.000 1.142 129 F CB -0.305 38.411 39.000 -0.472 0.000 1.524 129 F HN 0.531 nan 8.300 nan 0.000 0.668 130 A N 2.327 125.217 122.820 0.116 0.000 2.239 130 A HA 0.159 4.479 4.320 0.000 0.000 0.209 130 A C 1.761 179.394 177.584 0.083 0.000 1.171 130 A CA 0.677 52.802 52.037 0.146 0.000 0.768 130 A CB -0.676 18.469 19.000 0.242 0.000 0.790 130 A HN 0.607 nan 8.150 nan 0.000 0.478 131 G N 0.161 108.950 108.800 -0.019 0.000 2.770 131 G HA2 0.424 4.384 3.960 0.000 0.000 0.307 131 G HA3 0.424 4.384 3.960 0.000 0.000 0.307 131 G C 0.361 175.237 174.900 -0.041 0.000 0.863 131 G CA -0.010 45.079 45.100 -0.018 0.000 1.595 131 G HN 0.183 nan 8.290 nan 0.000 0.496 132 V N 3.224 123.135 119.914 -0.005 0.000 4.131 132 V HA 0.080 4.200 4.120 0.000 0.000 0.262 132 V C 1.478 177.560 176.094 -0.019 0.000 0.852 132 V CA -0.094 62.199 62.300 -0.011 0.000 0.830 132 V CB 0.020 31.846 31.823 0.006 0.000 1.159 132 V HN 0.846 nan 8.190 nan 0.000 0.384 133 N N 0.738 119.431 118.700 -0.013 0.000 1.982 133 N HA -0.132 4.608 4.740 0.000 0.000 0.354 133 N C 0.344 175.841 175.510 -0.022 0.000 1.170 133 N CA 0.893 53.934 53.050 -0.016 0.000 0.800 133 N CB -0.474 38.010 38.487 -0.006 0.000 1.027 133 N HN 1.027 nan 8.380 nan 0.000 0.549 134 G N 3.038 111.814 108.800 -0.041 0.000 2.406 134 G HA2 -0.125 3.835 3.960 0.000 0.000 0.291 134 G HA3 -0.125 3.835 3.960 0.000 0.000 0.291 134 G C 0.092 174.972 174.900 -0.034 0.000 0.640 134 G CA 0.259 45.327 45.100 -0.053 0.000 2.035 134 G HN 0.573 nan 8.290 nan 0.000 0.489 135 K N 1.194 121.589 120.400 -0.008 0.000 2.507 135 K HA 0.368 4.688 4.320 0.000 0.000 0.253 135 K C 1.319 177.945 176.600 0.042 0.000 0.969 135 K CA -0.350 55.943 56.287 0.010 0.000 0.908 135 K CB 1.079 33.591 32.500 0.020 0.000 1.127 135 K HN 0.131 nan 8.250 nan 0.000 0.437 136 T N 2.592 117.161 114.554 0.025 0.000 2.760 136 T HA -0.196 4.154 4.350 0.000 0.000 0.269 136 T C 1.484 176.260 174.700 0.128 0.000 1.047 136 T CA 1.716 63.853 62.100 0.061 0.000 1.139 136 T CB -0.029 68.841 68.868 0.004 0.000 0.855 136 T HN 0.468 nan 8.240 nan 0.000 0.471 137 K N 0.696 121.150 120.400 0.089 0.000 2.032 137 K HA -0.187 4.133 4.320 0.000 0.000 0.218 137 K C 2.257 178.933 176.600 0.126 0.000 1.054 137 K CA 2.391 58.735 56.287 0.096 0.000 0.941 137 K CB -0.520 32.019 32.500 0.065 0.000 0.720 137 K HN 0.661 nan 8.250 nan 0.000 0.449 138 E N -0.345 119.924 120.200 0.116 0.000 2.051 138 E HA -0.187 4.163 4.350 0.000 0.000 0.192 138 E C 1.957 178.661 176.600 0.174 0.000 0.991 138 E CA 1.129 57.602 56.400 0.123 0.000 0.799 138 E CB -0.317 29.435 29.700 0.087 0.000 0.748 138 E HN 0.251 nan 8.360 nan 0.000 0.449 139 F N 1.377 121.366 119.950 0.065 0.000 2.192 139 F HA -0.233 4.294 4.527 0.000 0.000 0.301 139 F C 2.006 177.938 175.800 0.221 0.000 1.079 139 F CA 0.847 58.907 58.000 0.100 0.000 1.303 139 F CB 0.090 39.062 39.000 -0.046 0.000 1.024 139 F HN 0.025 nan 8.300 nan 0.000 0.494 140 L N -0.054 121.387 121.223 0.363 0.000 2.046 140 L HA -0.175 4.165 4.340 0.000 0.000 0.208 140 L C 2.612 179.608 176.870 0.210 0.000 1.077 140 L CA 2.002 57.042 54.840 0.335 0.000 0.747 140 L CB -1.840 40.376 42.059 0.262 0.000 0.896 140 L HN 0.295 nan 8.230 nan 0.000 0.432 141 A N -1.260 121.653 122.820 0.154 0.000 1.841 141 A HA -0.282 4.038 4.320 0.000 0.000 0.214 141 A C 2.105 179.729 177.584 0.067 0.000 1.195 141 A CA 1.409 53.505 52.037 0.097 0.000 0.611 141 A CB -1.330 17.724 19.000 0.090 0.000 0.835 141 A HN 0.581 nan 8.150 nan 0.000 0.443 142 W N 0.973 122.212 121.300 -0.101 0.000 2.305 142 W HA -0.272 4.388 4.660 0.000 0.000 0.308 142 W C 2.355 178.767 176.519 -0.179 0.000 1.226 142 W CA 2.703 59.956 57.345 -0.154 0.000 1.253 142 W CB -0.230 29.087 29.460 -0.239 0.000 1.146 142 W HN 0.410 nan 8.180 nan 0.000 0.507 143 A N 0.542 123.328 122.820 -0.057 0.000 1.859 143 A HA -0.295 4.025 4.320 0.000 0.000 0.217 143 A C 1.996 179.483 177.584 -0.162 0.000 1.198 143 A CA 2.404 54.388 52.037 -0.087 0.000 0.629 143 A CB -1.067 18.098 19.000 0.275 0.000 0.830 143 A HN 0.383 nan 8.150 nan 0.000 0.446 144 K N -0.540 119.820 120.400 -0.065 0.000 2.074 144 K HA -0.160 4.160 4.320 0.000 0.000 0.209 144 K C 1.727 178.220 176.600 -0.179 0.000 1.048 144 K CA 1.447 57.683 56.287 -0.085 0.000 0.926 144 K CB -0.163 32.310 32.500 -0.044 0.000 0.713 144 K HN 0.439 nan 8.250 nan 0.000 0.444 145 E N -0.355 119.689 120.200 -0.261 0.000 2.455 145 E HA -0.155 4.195 4.350 0.000 0.000 0.202 145 E C 1.271 177.630 176.600 -0.401 0.000 1.045 145 E CA 0.771 56.988 56.400 -0.305 0.000 0.872 145 E CB 0.156 29.653 29.700 -0.339 0.000 0.792 145 E HN 0.348 nan 8.360 nan 0.000 0.542 146 A N -0.787 121.750 122.820 -0.472 0.000 2.259 146 A HA 0.436 4.756 4.320 0.000 0.000 0.213 146 A C 1.660 179.111 177.584 -0.221 0.000 1.209 146 A CA 0.814 52.578 52.037 -0.454 0.000 0.910 146 A CB 0.594 19.142 19.000 -0.754 0.000 0.946 146 A HN 0.235 nan 8.150 nan 0.000 0.497 147 G N -0.869 107.836 108.800 -0.159 0.000 2.179 147 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 147 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 147 G C 0.009 174.898 174.900 -0.018 0.000 0.990 147 G CA 0.037 45.090 45.100 -0.078 0.000 0.646 147 G HN 0.406 nan 8.290 nan 0.000 0.517 148 L N 2.104 123.343 121.223 0.026 0.000 2.283 148 L HA 0.478 4.818 4.340 0.000 0.000 0.287 148 L C 0.260 177.222 176.870 0.153 0.000 1.073 148 L CA -0.018 54.943 54.840 0.201 0.000 0.822 148 L CB 0.902 43.191 42.059 0.384 0.000 1.186 148 L HN 0.333 nan 8.230 nan 0.000 0.436 149 D N 1.522 121.874 120.400 -0.081 0.000 2.636 149 D HA 0.141 4.781 4.640 0.000 0.000 0.270 149 D C 0.987 176.803 176.300 -0.808 0.000 1.430 149 D CA 0.237 54.053 54.000 -0.307 0.000 0.796 149 D CB 0.905 41.599 40.800 -0.178 0.000 1.117 149 D HN 0.674 nan 8.370 nan 0.000 0.480 150 G N 0.481 108.368 108.800 -1.521 0.000 2.179 150 G HA2 -0.381 3.579 3.960 0.000 0.000 0.260 150 G HA3 -0.381 3.579 3.960 0.000 0.000 0.260 150 G C 1.254 175.783 174.900 -0.618 0.000 0.977 150 G CA 0.557 44.574 45.100 -1.806 0.000 0.641 150 G HN 0.355 nan 8.290 nan 0.000 0.533 151 S N 0.166 115.658 115.700 -0.348 0.000 2.423 151 S HA 0.166 4.636 4.470 0.000 0.000 0.231 151 S C 0.804 175.368 174.600 -0.060 0.000 1.014 151 S CA 1.554 59.656 58.200 -0.163 0.000 0.965 151 S CB 0.101 63.233 63.200 -0.112 0.000 0.785 151 S HN 0.802 nan 8.310 nan 0.000 0.495 152 E N 0.830 121.037 120.200 0.010 0.000 2.317 152 E HA 0.386 4.736 4.350 0.000 0.000 0.270 152 E C -1.054 175.680 176.600 0.224 0.000 0.885 152 E CA -0.619 55.837 56.400 0.093 0.000 0.760 152 E CB 1.742 31.494 29.700 0.086 0.000 1.227 152 E HN 0.146 nan 8.360 nan 0.000 0.434 153 S N 0.544 116.358 115.700 0.190 0.000 2.516 153 S HA 0.273 4.743 4.470 0.000 0.000 0.282 153 S C 0.229 174.941 174.600 0.186 0.000 1.286 153 S CA -0.849 57.483 58.200 0.220 0.000 1.066 153 S CB 0.251 63.521 63.200 0.117 0.000 0.884 153 S HN 0.285 nan 8.310 nan 0.000 0.491 154 V N 3.530 123.560 119.914 0.194 0.000 2.483 154 V HA 0.477 4.597 4.120 0.000 0.000 0.295 154 V C -0.231 175.885 176.094 0.037 0.000 1.035 154 V CA -1.015 61.367 62.300 0.137 0.000 0.896 154 V CB 1.216 33.151 31.823 0.187 0.000 0.986 154 V HN 0.824 nan 8.190 nan 0.000 0.447 155 L N 5.552 126.804 121.223 0.047 0.000 2.283 155 L HA 0.570 4.910 4.340 0.000 0.000 0.281 155 L C -0.690 176.205 176.870 0.042 0.000 1.033 155 L CA -0.408 54.438 54.840 0.010 0.000 0.848 155 L CB 0.859 42.920 42.059 0.003 0.000 1.226 155 L HN 0.659 nan 8.230 nan 0.000 0.429 156 L N 6.214 127.443 121.223 0.010 0.000 2.281 156 L HA 0.476 4.816 4.340 0.000 0.000 0.285 156 L C -0.638 176.252 176.870 0.033 0.000 1.074 156 L CA 0.101 54.972 54.840 0.051 0.000 0.817 156 L CB 1.199 43.231 42.059 -0.045 0.000 1.168 156 L HN 0.430 nan 8.230 nan 0.000 0.434 157 V N 4.027 124.000 119.914 0.098 0.000 2.284 157 V HA 0.565 4.685 4.120 0.000 0.000 0.274 157 V C 0.095 176.271 176.094 0.135 0.000 1.023 157 V CA -0.278 62.073 62.300 0.085 0.000 0.808 157 V CB 0.635 32.510 31.823 0.086 0.000 1.035 157 V HN 0.853 nan 8.190 nan 0.000 0.445 158 T N 1.221 115.833 114.554 0.096 0.000 2.883 158 T HA 0.647 4.997 4.350 0.000 0.000 0.296 158 T C 0.945 175.685 174.700 0.067 0.000 1.117 158 T CA 0.294 62.477 62.100 0.137 0.000 1.006 158 T CB 2.181 71.172 68.868 0.206 0.000 1.191 158 T HN 0.495 nan 8.240 nan 0.000 0.508 159 G N 0.853 109.701 108.800 0.080 0.000 2.662 159 G HA2 0.080 4.040 3.960 0.000 0.000 0.212 159 G HA3 0.080 4.040 3.960 0.000 0.000 0.212 159 G C 0.621 175.532 174.900 0.019 0.000 1.141 159 G CA -0.298 44.828 45.100 0.044 0.000 0.797 159 G HN 0.831 nan 8.290 nan 0.000 0.531 160 N N 1.033 119.749 118.700 0.027 0.000 2.399 160 N HA 0.046 4.786 4.740 0.000 0.000 0.284 160 N C 1.201 176.670 175.510 -0.068 0.000 1.283 160 N CA 0.048 53.092 53.050 -0.010 0.000 0.972 160 N CB 0.309 38.799 38.487 0.004 0.000 1.328 160 N HN 0.256 nan 8.380 nan 0.000 0.486 161 E N 2.225 122.393 120.200 -0.054 0.000 2.333 161 E HA -0.157 4.193 4.350 0.000 0.000 0.198 161 E C 0.939 177.482 176.600 -0.095 0.000 1.007 161 E CA 0.798 57.155 56.400 -0.071 0.000 0.845 161 E CB 0.169 29.840 29.700 -0.049 0.000 0.766 161 E HN 0.628 nan 8.360 nan 0.000 0.507 162 L N -1.018 120.147 121.223 -0.096 0.000 2.307 162 L HA -0.063 4.277 4.340 0.000 0.000 0.211 162 L C 1.955 178.729 176.870 -0.160 0.000 1.099 162 L CA 0.573 55.350 54.840 -0.105 0.000 0.816 162 L CB -0.047 41.967 42.059 -0.074 0.000 0.952 162 L HN 0.033 nan 8.230 nan 0.000 0.455 163 V N -0.729 119.048 119.914 -0.229 0.000 2.323 163 V HA -0.213 3.907 4.120 0.000 0.000 0.244 163 V C 2.710 178.587 176.094 -0.362 0.000 1.041 163 V CA 1.418 63.491 62.300 -0.377 0.000 1.025 163 V CB -0.359 31.026 31.823 -0.730 0.000 0.656 163 V HN 0.343 nan 8.190 nan 0.000 0.451 164 R N 0.470 120.794 120.500 -0.293 0.000 2.103 164 R HA -0.190 4.150 4.340 0.000 0.000 0.234 164 R C 2.491 178.636 176.300 -0.259 0.000 1.132 164 R CA 1.895 57.840 56.100 -0.258 0.000 0.925 164 R CB -0.521 29.679 30.300 -0.166 0.000 0.842 164 R HN 0.238 nan 8.270 nan 0.000 0.430 165 R N 0.028 120.414 120.500 -0.191 0.000 2.417 165 R HA -0.139 4.201 4.340 0.000 0.000 0.220 165 R C 1.104 177.300 176.300 -0.173 0.000 1.128 165 R CA 1.241 57.246 56.100 -0.158 0.000 1.048 165 R CB -0.102 30.131 30.300 -0.112 0.000 0.835 165 R HN 0.413 nan 8.270 nan 0.000 0.483 166 A N -0.304 122.376 122.820 -0.233 0.000 1.944 166 A HA 0.237 4.557 4.320 0.000 0.000 0.209 166 A C 2.008 179.386 177.584 -0.342 0.000 1.328 166 A CA 0.571 52.480 52.037 -0.212 0.000 0.693 166 A CB -0.381 18.545 19.000 -0.123 0.000 0.994 166 A HN 0.327 nan 8.150 nan 0.000 0.485 167 A N -0.074 122.339 122.820 -0.678 0.000 2.167 167 A HA 0.050 4.370 4.320 0.000 0.000 0.214 167 A C 1.931 179.181 177.584 -0.556 0.000 1.151 167 A CA 0.733 52.223 52.037 -0.911 0.000 0.735 167 A CB -0.462 17.483 19.000 -1.759 0.000 0.802 167 A HN 0.518 nan 8.150 nan 0.000 0.467 168 R N 0.332 120.595 120.500 -0.396 0.000 2.249 168 R HA -0.228 4.112 4.340 0.000 0.000 0.229 168 R C 1.547 177.706 176.300 -0.235 0.000 1.104 168 R CA 1.716 57.653 56.100 -0.273 0.000 0.876 168 R CB -0.757 29.428 30.300 -0.193 0.000 0.871 168 R HN 0.585 nan 8.270 nan 0.000 0.426 169 N N 1.316 119.908 118.700 -0.180 0.000 2.668 169 N HA -0.120 4.620 4.740 0.000 0.000 0.201 169 N C -0.799 174.635 175.510 -0.128 0.000 1.408 169 N CA 0.188 53.162 53.050 -0.127 0.000 0.905 169 N CB -0.037 38.398 38.487 -0.086 0.000 1.093 169 N HN -0.040 nan 8.380 nan 0.000 0.453 170 L N 0.948 122.039 121.223 -0.220 0.000 2.272 170 L HA 0.394 4.734 4.340 0.000 0.000 0.289 170 L C -1.578 175.137 176.870 -0.259 0.000 1.032 170 L CA -2.013 52.678 54.840 -0.247 0.000 0.810 170 L CB 1.689 43.463 42.059 -0.474 0.000 1.205 170 L HN -0.103 nan 8.230 nan 0.000 0.422 171 P HA -0.241 nan 4.420 nan 0.000 0.203 171 P C 0.826 178.128 177.300 0.004 0.000 1.087 171 P CA 1.723 64.846 63.100 0.038 0.000 0.952 171 P CB -0.291 31.527 31.700 0.197 0.000 0.758 172 W N -0.749 120.547 121.300 -0.007 0.000 2.775 172 W HA 0.064 4.724 4.660 0.000 0.000 0.271 172 W C -0.874 175.645 176.519 0.001 0.000 1.236 172 W CA 0.237 57.583 57.345 0.002 0.000 1.237 172 W CB -1.830 27.643 29.460 0.022 0.000 1.142 172 W HN -0.237 nan 8.180 nan 0.000 0.636 173 V N 1.506 121.186 119.914 -0.390 0.000 2.638 173 V HA 0.321 4.441 4.120 0.000 0.000 0.306 173 V C -0.283 175.647 176.094 -0.273 0.000 1.052 173 V CA -1.051 61.002 62.300 -0.412 0.000 0.885 173 V CB 2.054 33.432 31.823 -0.741 0.000 0.999 173 V HN -0.228 nan 8.190 nan 0.000 0.424 174 V N 2.988 122.791 119.914 -0.185 0.000 2.313 174 V HA 0.340 4.460 4.120 0.000 0.000 0.278 174 V C 0.510 176.515 176.094 -0.149 0.000 1.017 174 V CA -0.296 61.918 62.300 -0.143 0.000 0.823 174 V CB 1.321 33.090 31.823 -0.090 0.000 1.010 174 V HN 0.919 nan 8.190 nan 0.000 0.443 175 T N 5.561 120.009 114.554 -0.176 0.000 2.918 175 T HA 0.590 4.940 4.350 0.000 0.000 0.302 175 T C -0.652 173.985 174.700 -0.104 0.000 1.045 175 T CA 0.265 62.262 62.100 -0.171 0.000 1.114 175 T CB 0.500 69.246 68.868 -0.203 0.000 0.965 175 T HN 0.488 nan 8.240 nan 0.000 0.540 176 L N 3.039 124.214 121.223 -0.080 0.000 2.787 176 L HA 0.604 4.944 4.340 0.000 0.000 0.260 176 L C -0.362 176.496 176.870 -0.020 0.000 0.921 176 L CA -0.384 54.430 54.840 -0.043 0.000 0.984 176 L CB 0.621 42.663 42.059 -0.028 0.000 1.519 176 L HN 0.746 nan 8.230 nan 0.000 0.452 177 A N 5.668 128.480 122.820 -0.013 0.000 2.346 177 A HA 0.623 4.943 4.320 0.000 0.000 0.255 177 A C -1.912 175.688 177.584 0.028 0.000 1.113 177 A CA -0.247 51.793 52.037 0.006 0.000 0.798 177 A CB -0.513 18.488 19.000 0.002 0.000 1.073 177 A HN 0.747 nan 8.150 nan 0.000 0.502 178 P HA -0.091 nan 4.420 nan 0.000 0.214 178 P C 0.470 177.804 177.300 0.058 0.000 1.162 178 P CA 1.436 64.575 63.100 0.065 0.000 0.879 178 P CB -0.001 31.745 31.700 0.076 0.000 0.786 179 E N -0.763 119.464 120.200 0.046 0.000 2.533 179 E HA 0.041 4.391 4.350 0.000 0.000 0.201 179 E C 1.782 178.405 176.600 0.039 0.000 1.097 179 E CA 0.778 57.205 56.400 0.043 0.000 0.887 179 E CB -1.344 28.376 29.700 0.032 0.000 0.855 179 E HN 0.277 nan 8.360 nan 0.000 0.540 180 G N -0.095 108.725 108.800 0.033 0.000 2.986 180 G HA2 0.047 4.007 3.960 0.000 0.000 0.213 180 G HA3 0.047 4.007 3.960 0.000 0.000 0.213 180 G C 0.340 175.259 174.900 0.032 0.000 1.156 180 G CA -0.438 44.677 45.100 0.025 0.000 0.763 180 G HN 0.110 nan 8.290 nan 0.000 0.547 181 L N 2.086 123.331 121.223 0.037 0.000 2.529 181 L HA 0.233 4.573 4.340 0.000 0.000 0.287 181 L C 0.090 176.993 176.870 0.055 0.000 1.241 181 L CA 0.368 55.225 54.840 0.028 0.000 0.857 181 L CB 0.225 42.293 42.059 0.016 0.000 1.113 181 L HN 0.637 nan 8.230 nan 0.000 0.504 182 N N -0.302 118.432 118.700 0.057 0.000 2.827 182 N HA 0.235 4.975 4.740 0.000 0.000 0.248 182 N C 0.308 175.880 175.510 0.104 0.000 1.074 182 N CA -0.357 52.753 53.050 0.101 0.000 1.042 182 N CB 0.619 39.170 38.487 0.107 0.000 1.684 182 N HN 0.188 nan 8.380 nan 0.000 0.542 183 V N -1.259 118.731 119.914 0.127 0.000 2.439 183 V HA -0.320 3.800 4.120 0.000 0.000 0.253 183 V C 1.926 178.107 176.094 0.145 0.000 1.074 183 V CA 1.690 64.063 62.300 0.121 0.000 1.076 183 V CB -1.312 30.591 31.823 0.135 0.000 0.664 183 V HN 0.773 nan 8.190 nan 0.000 0.461 184 Y N 2.774 123.089 120.300 0.025 0.000 2.036 184 Y HA -0.200 4.350 4.550 0.000 0.000 0.273 184 Y C 2.454 178.360 175.900 0.009 0.000 1.135 184 Y CA 2.150 60.255 58.100 0.008 0.000 1.106 184 Y CB -0.863 37.583 38.460 -0.024 0.000 0.976 184 Y HN 0.326 nan 8.280 nan 0.000 0.483 185 D N 0.274 120.656 120.400 -0.030 0.000 2.133 185 D HA -0.211 4.429 4.640 0.000 0.000 0.195 185 D C 2.314 178.558 176.300 -0.093 0.000 0.997 185 D CA 1.711 55.633 54.000 -0.130 0.000 0.840 185 D CB -0.343 40.439 40.800 -0.031 0.000 0.947 185 D HN 0.343 nan 8.370 nan 0.000 0.452 186 I N 1.005 121.555 120.570 -0.034 0.000 2.248 186 I HA -0.195 3.975 4.170 0.000 0.000 0.248 186 I C 2.506 178.608 176.117 -0.026 0.000 1.107 186 I CA 0.814 62.098 61.300 -0.026 0.000 1.373 186 I CB -1.125 36.866 38.000 -0.014 0.000 1.055 186 I HN -0.059 nan 8.210 nan 0.000 0.418 187 V N 0.198 120.093 119.914 -0.032 0.000 2.599 187 V HA -0.076 4.044 4.120 0.000 0.000 0.245 187 V C 2.606 178.653 176.094 -0.079 0.000 1.046 187 V CA 1.013 63.299 62.300 -0.024 0.000 1.065 187 V CB -0.800 31.032 31.823 0.016 0.000 0.703 187 V HN 0.276 nan 8.190 nan 0.000 0.464 188 R N 1.327 121.712 120.500 -0.191 0.000 2.174 188 R HA -0.163 4.177 4.340 0.000 0.000 0.253 188 R C 0.759 176.974 176.300 -0.141 0.000 1.165 188 R CA 1.830 57.761 56.100 -0.282 0.000 0.984 188 R CB -0.195 29.798 30.300 -0.512 0.000 0.873 188 R HN 0.697 nan 8.270 nan 0.000 0.456 189 T N -3.100 111.403 114.554 -0.085 0.000 2.887 189 T HA 0.280 4.630 4.350 0.000 0.000 0.288 189 T C 0.300 175.004 174.700 0.007 0.000 1.021 189 T CA -0.977 61.107 62.100 -0.026 0.000 1.000 189 T CB 2.056 70.915 68.868 -0.016 0.000 1.034 189 T HN 0.085 nan 8.240 nan 0.000 0.467 190 E N 1.037 121.257 120.200 0.033 0.000 2.023 190 E HA -0.072 4.278 4.350 0.000 0.000 0.196 190 E C 0.631 177.263 176.600 0.053 0.000 1.003 190 E CA 1.109 57.536 56.400 0.044 0.000 0.809 190 E CB 0.122 29.855 29.700 0.055 0.000 0.755 190 E HN 0.466 nan 8.360 nan 0.000 0.449 191 R N 0.470 121.016 120.500 0.076 0.000 2.604 191 R HA 0.497 4.837 4.340 0.000 0.000 0.287 191 R C -0.758 175.590 176.300 0.079 0.000 0.970 191 R CA -0.537 55.613 56.100 0.084 0.000 0.946 191 R CB 1.505 31.875 30.300 0.115 0.000 1.127 191 R HN 0.072 nan 8.270 nan 0.000 0.473 192 L N 2.790 124.057 121.223 0.073 0.000 2.341 192 L HA 0.599 4.939 4.340 0.000 0.000 0.278 192 L C -1.313 175.615 176.870 0.096 0.000 1.005 192 L CA -0.870 54.011 54.840 0.068 0.000 0.818 192 L CB 1.777 43.861 42.059 0.042 0.000 1.259 192 L HN 0.352 nan 8.230 nan 0.000 0.418 193 V N 5.688 125.679 119.914 0.127 0.000 2.925 193 V HA 0.663 4.783 4.120 0.000 0.000 0.311 193 V C -0.436 175.771 176.094 0.190 0.000 1.104 193 V CA -0.516 61.888 62.300 0.174 0.000 0.954 193 V CB 2.156 34.144 31.823 0.274 0.000 1.022 193 V HN 0.907 nan 8.190 nan 0.000 0.427 194 M N 0.649 120.355 119.600 0.177 0.000 2.660 194 M HA 0.538 5.018 4.480 0.000 0.000 0.281 194 M C -1.689 174.683 176.300 0.121 0.000 1.131 194 M CA -0.815 54.601 55.300 0.194 0.000 0.858 194 M CB 1.517 34.238 32.600 0.202 0.000 1.732 194 M HN 0.386 nan 8.290 nan 0.000 0.516 195 D N 1.431 121.920 120.400 0.148 0.000 2.370 195 D HA 0.158 4.798 4.640 0.000 0.000 0.235 195 D C 0.865 177.238 176.300 0.122 0.000 1.228 195 D CA 0.156 54.195 54.000 0.065 0.000 0.884 195 D CB 1.048 41.928 40.800 0.133 0.000 1.201 195 D HN 0.679 nan 8.370 nan 0.000 0.456 196 L N 0.637 121.904 121.223 0.073 0.000 2.209 196 L HA -0.112 4.228 4.340 0.000 0.000 0.207 196 L C 1.861 178.871 176.870 0.233 0.000 1.094 196 L CA 0.656 55.592 54.840 0.159 0.000 0.790 196 L CB -0.256 41.846 42.059 0.071 0.000 0.932 196 L HN 0.371 nan 8.230 nan 0.000 0.447 197 D N 0.219 120.710 120.400 0.151 0.000 2.269 197 D HA -0.118 4.522 4.640 0.000 0.000 0.208 197 D C 1.897 178.290 176.300 0.156 0.000 0.963 197 D CA 1.132 55.214 54.000 0.138 0.000 0.864 197 D CB 0.043 40.898 40.800 0.092 0.000 0.936 197 D HN 0.196 nan 8.370 nan 0.000 0.505 198 A N -0.003 122.929 122.820 0.186 0.000 1.903 198 A HA 0.060 4.380 4.320 0.000 0.000 0.213 198 A C 1.924 179.667 177.584 0.264 0.000 1.185 198 A CA 0.627 52.777 52.037 0.189 0.000 0.628 198 A CB -1.482 17.627 19.000 0.181 0.000 0.830 198 A HN 0.372 nan 8.150 nan 0.000 0.446 199 W N 1.259 122.638 121.300 0.132 0.000 2.632 199 W HA -0.060 4.600 4.660 0.000 0.000 0.248 199 W C 1.623 178.269 176.519 0.212 0.000 1.259 199 W CA 1.377 58.845 57.345 0.205 0.000 1.288 199 W CB 0.186 29.752 29.460 0.177 0.000 1.136 199 W HN 0.525 nan 8.180 nan 0.000 0.640 200 E N -0.795 119.530 120.200 0.209 0.000 2.276 200 E HA -0.117 4.233 4.350 0.000 0.000 0.193 200 E C 1.895 178.458 176.600 -0.063 0.000 0.983 200 E CA 0.605 57.015 56.400 0.016 0.000 0.861 200 E CB -0.032 29.728 29.700 0.100 0.000 0.817 200 E HN 0.114 nan 8.360 nan 0.000 0.485 201 V N 1.110 121.038 119.914 0.023 0.000 3.461 201 V HA -0.070 4.050 4.120 0.000 0.000 0.267 201 V C 1.438 177.546 176.094 0.022 0.000 1.186 201 V CA 0.644 62.951 62.300 0.011 0.000 1.154 201 V CB -0.530 31.321 31.823 0.048 0.000 0.802 201 V HN 0.360 nan 8.190 nan 0.000 0.474 202 F N 1.247 121.105 119.950 -0.154 0.000 2.098 202 F HA -0.070 4.457 4.527 0.000 0.000 0.294 202 F C 2.187 177.844 175.800 -0.238 0.000 1.107 202 F CA 1.917 59.807 58.000 -0.183 0.000 1.234 202 F CB -0.699 38.151 39.000 -0.250 0.000 1.002 202 F HN 0.226 nan 8.300 nan 0.000 0.472 203 Q N 0.408 119.692 119.800 -0.860 0.000 2.084 203 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 203 Q C 2.221 177.951 176.000 -0.451 0.000 0.978 203 Q CA 1.535 56.805 55.803 -0.889 0.000 0.844 203 Q CB -0.730 27.537 28.738 -0.784 0.000 0.898 203 Q HN 0.587 nan 8.270 nan 0.000 0.426 204 N N 1.547 120.075 118.700 -0.286 0.000 2.094 204 N HA -0.211 4.529 4.740 0.000 0.000 0.191 204 N C 1.265 176.695 175.510 -0.134 0.000 1.023 204 N CA 1.087 54.041 53.050 -0.160 0.000 0.857 204 N CB -0.033 38.399 38.487 -0.091 0.000 1.013 204 N HN 0.172 nan 8.380 nan 0.000 0.426 205 R N 0.109 120.535 120.500 -0.122 0.000 2.369 205 R HA 0.127 4.467 4.340 0.000 0.000 0.200 205 R C -0.123 176.122 176.300 -0.092 0.000 1.046 205 R CA 0.394 56.458 56.100 -0.061 0.000 1.057 205 R CB -0.114 30.203 30.300 0.028 0.000 0.888 205 R HN 0.395 nan 8.270 nan 0.000 0.474 206 I N -1.204 119.264 120.570 -0.169 0.000 2.531 206 I HA 0.448 4.618 4.170 0.000 0.000 0.283 206 I C -0.348 175.686 176.117 -0.138 0.000 1.083 206 I CA -0.925 60.282 61.300 -0.154 0.000 1.071 206 I CB 2.227 40.096 38.000 -0.218 0.000 1.210 206 I HN -0.110 nan 8.210 nan 0.000 0.450 207 G N 3.433 112.178 108.800 -0.091 0.000 2.269 207 G HA2 0.645 4.605 3.960 0.000 0.000 0.297 207 G HA3 0.645 4.605 3.960 0.000 0.000 0.297 207 G C -0.873 173.995 174.900 -0.054 0.000 1.340 207 G CA -0.155 44.899 45.100 -0.077 0.000 1.240 207 G HN 1.026 nan 8.290 nan 0.000 0.596 208 G N 0.000 108.773 108.800 -0.046 0.000 5.446 208 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925